Ethyl 2-cyano-4-methylsulfanylbutanoate

Name: Ethyl 2-cyano-4-methylsulfanylbutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₈H₁₃NO₂S — CID 14585617

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 2-cyano-4-methylsulfanylbutanoate

SMILESCCOC(=O)C(C#N)CCSC

InChIInChI=1S/C8H13NO2S/c1-3-11-8(10)7(6-9)4-5-12-2/h7H,3-5H2,1-2H3

InChIKeyBTPXXOOHDAFFJQ-UHFFFAOYSA-N

MW187.26 g/mol

LogP1.44

Rot. Bonds5

About Ethyl 2-cyano-4-methylsulfanylbutanoate

Ethyl 2-cyano-4-methylsulfanylbutanoate (PubChem CID 14585617) has the molecular formula C₈H₁₃NO₂S and a molecular weight of 187.26 g/mol. Its IUPAC name is ethyl 2-cyano-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name	Ethyl 2-cyano-4-methylsulfanylbutanoate
PubChem CID	14585617
Molecular Formula	C₈H₁₃NO₂S
Molecular Weight	187.26 g/mol
Exact Mass	187.07
IUPAC Name	ethyl 2-cyano-4-methylsulfanylbutanoate
SMILES	CCOC(=O)C(C#N)CCSC
InChI	InChI=1S/C8H13NO2S/c1-3-11-8(10)7(6-9)4-5-12-2/h7H,3-5H2,1-2H3
InChIKey	BTPXXOOHDAFFJQ-UHFFFAOYSA-N
XLogP	1.44
TPSA	50.09 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	187.26
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-cyano-4-methylsulfanylbutanoate?

The IUPAC name of Ethyl 2-cyano-4-methylsulfanylbutanoate (CID 14585617) is ethyl 2-cyano-4-methylsulfanylbutanoate.

What is the SMILES notation for Ethyl 2-cyano-4-methylsulfanylbutanoate?

The canonical SMILES for Ethyl 2-cyano-4-methylsulfanylbutanoate is CCOC(=O)C(C#N)CCSC.

What is the InChIKey of Ethyl 2-cyano-4-methylsulfanylbutanoate?

The InChIKey is BTPXXOOHDAFFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-11-8(10)7(6-9)4-5-12-2/h7H,3-5H2,1-2H3.

What are the key properties of Ethyl 2-cyano-4-methylsulfanylbutanoate?

Ethyl 2-cyano-4-methylsulfanylbutanoate has a molecular weight of 187.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-cyano-4-methylsulfanylbutanoate is sourced from PubChem (CID 14585617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 14585617 — identifiers, structure, computed properties (public domain)

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